(2S,4R)-4-amino-1-[2-(2,3-dimethylphenoxy)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 466548
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)COc1cccc(c1C)C)N)CC
• InChI: InChI=1S/C19H29N3O3/c1-5-21(6-2)19(24)16-10-15(20)11-22(16)18(23)12-25-17-9-7-8-13(3)14(17)4/h7-9,15-16H,5-6,10-12,20H2,1-4H3/t15-,16+/m1/s1
• InChIKey: LUDQZUDPQBVAOV-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(2,3-dimethylphenoxy)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(2,3-dimethylphenoxy)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2,3-dimethylphenoxy)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.454954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7837098
• LogD (pH = 7.4): -0.5818839
• Log P: 1.1559932
• 摩尔折射率: 97.7629 cm^3
• 极化性: 38.010227 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6